8-{2-[4-(2,5-DIMETHYL-PHENYL)-PIPERAZIN-1-YL]-ETHYL}-8-AZA-SPIRO[4.5]DECANE-7,9-DIONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key JBWGJAYPUVCZHV-UHFFFAOYSA-N
Smiles Cc1ccc(C)c(c1)N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2
InChI
InChI=1S/C23H33N3O2/c1-18-5-6-19(2)20(15-18)25-12-9-24(10-13-25)11-14-26-21(27)16-23(17-22(26)28)7-3-4-8-23/h5-6,15H,3-4,7-14,16-17H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H33N3O2
Molecular Weight 383.53
AlogP 3.61
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 43.86
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
- - - 95.42-95.5 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - 95.42-95.5 -

Cross References

Resources Reference
ChEMBL CHEMBL431354
PubChem 9929936
SureChEMBL SCHEMBL6580070
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